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2627-86-3 molecular structure
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(1R)-1-phenylethan-1-amine

ChemBase ID: 69357
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
[C@@H](C)(c1ccccc1)N
Canonical SMILES:
C[C@H](c1ccccc1)N
InChI:
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1
InChIKey:
RQEUFEKYXDPUSK-SSDOTTSWSA-N

Cite this record

CBID:69357 http://www.chembase.cn/molecule-69357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-phenylethan-1-amine
IUPAC Traditional name
D-α-methylbenzylamine
Synonyms
(1R)-1-phenylethan-1-amine
D-(+)-alpha-Methylbenzylamine
(R)-(+)-1-Phenylethylamine
(R)-1-Phenylethanamine
(R)-(+)-1-Phenylethylamine
(R)-(+)-α-Methylbenzylamine
(αR)-α-Methyl-benzenemethanamine
(+)-α-Phenethylamine
(R)-1-Amino-1-phenylethane
(R)-(+)-α-Methylbenzylamine
(αS)-α-Methyl-benzenemethanamine
(-)-α-Phenethylamine
(S)-1-Amino-1-phenylethane
(S)-(-)-α-Methylbenzylamine
(R)-(+)-1-苯基乙胺
(R)-(+)-1-苯乙胺
(R)-(+)-α-甲基苄胺
CAS Number
2627-86-3
3886-69-9
EC Number
223-423-4
MDL Number
MFCD00064405
Beilstein Number
2410916
Merck Index
146026
PubChem SID
162035083
24847222
24887139
24887140
PubChem CID
643189

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.491073  LogD (pH = 7.4) -0.7418205 
Log P 1.5155892  Molar Refractivity 38.9502 cm3
Polarizability 15.59687 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Liquid expand Show data source
Melting Point
-10°C expand Show data source
Boiling Point
180-181°C expand Show data source
187°C expand Show data source
187-189 °C(lit.) expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
71°C(159°F) expand Show data source
Density
0.948 expand Show data source
0.952 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5260 expand Show data source
n20/D 1.526(lit.) expand Show data source
n20/D 1.528 expand Show data source
Vapor Pressure
0.5 mmHg ( 20 °C) expand Show data source
Optical Rotation
[α]20/D +30±1°, c = 10% in ethanol expand Show data source
[α]20/D +30±2°, c = 10% in ethanol expand Show data source
[α]23/D +38°, neat expand Show data source
+29 (c=10 in ethanol) expand Show data source
+30 (c=10 in ethanol) expand Show data source
Hydrophobicity(logP)
1.403 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Refrigerator expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
III expand Show data source
Risk Statements
21/22-34 expand Show data source
Safety Statements
20-23-26-36/37/39-45-60 expand Show data source
26-28-36/37/39-45 expand Show data source
26-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H318-H227 expand Show data source
H302 + H312-H314 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
ChiPros 99+%, ee 99+% expand Show data source
Grade
for chiral derivatization expand Show data source
produced by BASF expand Show data source
purum expand Show data source
Optical Purity
ee: 96% (GLC) expand Show data source
enantiomeric excess: ≥98.0% expand Show data source
enantiomeric ratio: ≥97:3 (GC) expand Show data source
enantiomeric ratio: ≥99.5:0.5 (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH(CH3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 115541 external link
Packaging
10, 25, 100 mL in glass bottle
Sigma Aldrich - 726621 external link
Packaging
100, 500 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE
Sigma Aldrich - 77880 external link
Other Notes
Standard chiral amine used for the resolution of acids. Use as chiral auxiliary1,2,3,4,5
Sigma Aldrich - 77879 external link
Other Notes
Chiral amine used for the determination of the enantiomeric purity of acids1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For use in the enantioselective synthesis of ɑ-amino nitriles and amino acids in the Strecker reaction, see: Chem. Ber., 110, 2098 (1977); J. Org. Chem., 48, 5369 (1983). Similarly, the preformed imines can be reacted with Trimethylsilyl cyanide, A19598: Chem. Lett., 331, 737 (1975). Enantioselective synthesis of cyclohexylamines from 2-alkylcyclohexanones via the imine and reduction: Tetrahedron Lett., 22, 2633 (1981); Chem. Ber., 117, 2076 (1984). Enantioselective synthesis of ɑ-aminoacetals from 1,1-dialkoxy-2-propanones: Synthesis, 608 (1989).
  • • Both enantiomers are widely used resolving agent for chiral acids. They also find extensive use as chiral auxiliaries in asymmetric synthesis:
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PATENTS

PATENTS

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INTERNET

INTERNET

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